5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid

C16H24N2O3 — CID 106900476

IUPAC5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid
SMILESCCc1ccc(CNC(=O)NCCCC(C)C(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-3-13-6-8-14(9-7-13)11-18-16(21)17-10-4-5-12(2)15(19)20/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyDXZGTXLQLRZTLD-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.55
Rot. Bonds8

About 5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid

5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid (PubChem CID 106900476) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid
PubChem CID106900476
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid
SMILESCCc1ccc(CNC(=O)NCCCC(C)C(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-3-13-6-8-14(9-7-13)11-18-16(21)17-10-4-5-12(2)15(19)20/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyDXZGTXLQLRZTLD-UHFFFAOYSA-N
XLogP2.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 104686194
5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686823
5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686299
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]butanoic acid
CID 106900448
2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 106900478
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
(2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane
CID 159392850
1-butyl-3-[[4-(1-hydroxyethyl)phenyl]methyl]urea
CID 51102905
(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 106900426
1-[2-(4-ethylphenyl)ethyl]-3-[(4-methylphenyl)methyl]urea
CID 3855520
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid (CID 106900476) is 5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid is CCc1ccc(CNC(=O)NCCCC(C)C(=O)O)cc1.
What is the InChIKey of 5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid?
The InChIKey is DXZGTXLQLRZTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-13-6-8-14(9-7-13)11-18-16(21)17-10-4-5-12(2)15(19)20/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid?
5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 106900476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).